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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | CH3C6H4CH3 | 108383 | meta-xylene | 0.0 | ![]() |
| b | CH3C6H4CH3 | 106423 | paraxylene | 0.7 | ![]() |
| c | C6H5CH2CH3 | 100414 | Ethylbenzene | 12.6 | ![]() |
| semi-empirical | AM1 | 35.6 c |
|---|---|---|
| PM3 | 0.0 a -0.3 b 19.5 c |
|
| composite | G1 | NC |
| G2MP2 | NC |
|
| G2 | NC |
|
| G3 | NC |
|
| G3B3 | 0.0 a 426.7 c |
|
| G3MP2 | NC |
|
| G4 | 0.0 a 18.0 c |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC |
NC |
NC |
NC |
0.0 a 9.1 c |
NC |
NC |
NC |
NC |
NC |
0.0 a 8.3 c |
NC |
NC |
NC |
NC |
NC |
NC |
|
| density functional | BLYP | NC |
NC |
NC |
NC |
b c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
| B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
c |
0.0 a 11.2 c |
NC |
NC |
NC |
|||||
| B3LYPultrafine | NC |
NC |
NC |
||||||||||||||||
| B3PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| mPW1PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| M06-2X | 0.0 a 4.5 c |
||||||||||||||||||
| PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| PBEPBEultrafine | NC |
||||||||||||||||||
| PBE1PBE | c |
||||||||||||||||||
| HSEh1PBE | c |
0.0 a 13.8 c |
0.0 a 12.6 c |
0.0 a 13.2 c |
|||||||||||||||
| TPSSh | c |
c |
c |
c |
|||||||||||||||
| wB97X-D | c |
c |
b c |
c |
b c |
b c |
c |
c |
|||||||||||
| B97D3 | 0.0 a 6.8 c |
c |
c |
c |
c |
c |
c |
c |
|||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
c |
NC |
NC |
c |
NC |
c |
NC |
NC |
NC |
NC |
NC |
|||
| MP2=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
| MP3 | NC |
||||||||||||||||||
| MP3=FULL | c |
c |
|||||||||||||||||
| B2PLYP | 0.0 a 12.7 c |
NC |
|||||||||||||||||
| Configuration interaction | CID | NC |
|||||||||||||||||
| CISD | NC |
||||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
NC |
NC |
|||||||||||||||
| Coupled Cluster | CCD | NC |
NC |
NC |
|||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 8.7 c |
||
| density functional | B1B95 | NC |
NC |
|||||||
| B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
c |
|||
| PBEPBE | 0.0 a 0.3 b 13.9 c |
|||||||||
| Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |
NC |
b c |